(1,3-thiazol-2-yl)boronic acid

• ChemBase ID: 806343
• Molecular Formular: C3H4BNO2S
• Molecular Mass: 128.94536
• Monoisotopic Mass: 129.00557977
• SMILES: B(O)(O)c1sccn1
• Canonical SMILES: OB(c1nccs1)O
• InChI: InChI=1S/C3H4BNO2S/c6-4(7)3-5-1-2-8-3/h1-2,6-7H
• InChIKey: JWUGKJKBCKJFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-thiazol-2-yl)boronic acid
• IUPAC Traditional name: 1,3-thiazol-2-ylboronic acid
• Synonyms: THIAZOLE-2-BORONIC ACID

Database IDs

• CAS Number: 389630-95-9

CALCULATED PROPERTIES

• Acid pKa: 7.2836595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89251834
• LogD (pH = 7.4): 0.5360114
• Log P: 0.8996
• Molar Refractivity: 25.2852 cm^3
• Polarizability: 11.420631 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%